7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H25N5OS — CID 46683671

About 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 46683671) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 46683671
• Molecular Formula: C21H25N5OS
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.18
• IUPAC Name: 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1CCc2c(sc3ncnc(NCc4ccc(N5CCOCC5)nc4)c23)C1
• InChI: InChI=1S/C21H25N5OS/c1-14-2-4-16-17(10-14)28-21-19(16)20(24-13-25-21)23-12-15-3-5-18(22-11-15)26-6-8-27-9-7-26/h3,5,11,13-14H,2,4,6-10,12H2,1H3,(H,23,24,25)
• InChIKey: WFFBBOBTHZDTGT-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 46683671) is 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1CCc2c(sc3ncnc(NCc4ccc(N5CCOCC5)nc4)c23)C1.

What is the InChIKey of 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is WFFBBOBTHZDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-14-2-4-16-17(10-14)28-21-19(16)20(24-13-25-21)23-12-15-3-5-18(22-11-15)26-6-8-27-9-7-26/h3,5,11,13-14H,2,4,6-10,12H2,1H3,(H,23,24,25).

What are the key properties of 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 395.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46683671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).